(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C18H16N6O2S — CID 135934192

IUPAC(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccncc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C18H16N6O2S/c25-15-10-14(16(26)20-13-6-8-19-9-7-13)24-17(21-15)22-18(23-24)27-11-12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,19,20,26)(H,21,22,23,25)/t14-/m1/s1
InChIKeyXGIZCSXQMLIJMI-CQSZACIVSA-N
MW380.43 g/mol
LogP2.49
Rot. Bonds5

About (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135934192) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135934192
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccncc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C18H16N6O2S/c25-15-10-14(16(26)20-13-6-8-19-9-7-13)24-17(21-15)22-18(23-24)27-11-12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,19,20,26)(H,21,22,23,25)/t14-/m1/s1
InChIKeyXGIZCSXQMLIJMI-CQSZACIVSA-N
XLogP2.49
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135934192) is (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is O=C1C[C@H](C(=O)Nc2ccncc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is XGIZCSXQMLIJMI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N6O2S/c25-15-10-14(16(26)20-13-6-8-19-9-7-13)24-17(21-15)22-18(23-24)27-11-12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,19,20,26)(H,21,22,23,25)/t14-/m1/s1.
What are the key properties of (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-benzylsulfanyl-5-oxo-N-pyridin-4-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135934192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).